CID 56843749

Monensin, 26-((4-chlorophenyl)carbamate), monosodium salt

Structural Information

Molecular Formula
C43H66ClNO12
SMILES
C[C@H]1C[C@H]([C@@](O[C@@H]1[C@H]2C[C@@H]([C@@H](O2)[C@@]3(CC[C@@H](O3)[C@@]4(CC[C@@]5(O4)C[C@@H]([C@H]([C@H](O5)[C@@H](C)[C@H](C(C)C(=O)O)OC)C)O)C)C)C)(COC(=O)NCC6=CC=C(C=C6)Cl)O)C
InChI
InChI=1S/C43H66ClNO12/c1-23-18-25(3)43(50,22-52-39(49)45-21-29-10-12-30(44)13-11-29)56-34(23)32-19-24(2)37(53-32)41(8)15-14-33(54-41)40(7)16-17-42(57-40)20-31(46)26(4)36(55-42)27(5)35(51-9)28(6)38(47)48/h10-13,23-28,31-37,46,50H,14-22H2,1-9H3,(H,45,49)(H,47,48)/t23-,24-,25+,26+,27-,28?,31-,32+,33+,34-,35+,36-,37+,40-,41-,42+,43-/m0/s1
InChIKey
IHYUWRHCJPFGLH-LVCXLFJJSA-N
Compound name
(3R,4S)-4-[(2S,5R,7S,8R,9S)-2-[(2R,5S)-5-[(2R,3S,5R)-5-[(2S,3S,5R,6R)-6-[(4-chlorophenyl)methylcarbamoyloxymethyl]-6-hydroxy-3,5-dimethyloxan-2-yl]-3-methyloxolan-2-yl]-5-methyloxolan-2-yl]-7-hydroxy-2,8-dimethyl-1,10-dioxaspiro[4.5]decan-9-yl]-3-methoxy-2-methylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

823.42737 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 824.43465 254.4
[M+Na]+ 846.41659 253.4
[M+NH4]+ 841.46119 254.0
[M+K]+ 862.39053 259.0
[M-H]- 822.42009 247.8
[M+Na-2H]- 844.40204 266.1
[M]+ 823.42682 252.4
[M]- 823.42792 252.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.